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Giant pressure-induced volume collapse in the pyrite mineral MnS2

Dramatic volume collapses under pressure are fundamental to geochemistry and of increasing importance to fields as diverse as hydrogen storage and high-temperature superconductivity. In transition metal materials, collapses are usually driven by so-called spin-state transitions, the interplay betwee... Full description

Journal Title: Proceedings of the National Academy of Sciences 04/08/2014, Vol.111(14), pp.5106-5110
Main Author: Kimber, S. A. J.
Other Authors: Salamat, A. , Evans, S. R. , Jeschke, H. O. , Muthukumar, K. , Tomi , M. , Salvat-Pujol, F. , Valenti, R. , Kaisheva, M. V. , Zizak, I. , Chatterji, T.
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0027-8424 ; E-ISSN: 1091-6490 ; DOI: http://dx.doi.org/10.1073/pnas.1318543111
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recordid: crossref10.1073/pnas.1318543111
title: Giant pressure-induced volume collapse in the pyrite mineral MnS2
format: Article
creator:
  • Kimber, S. A. J.
  • Salamat, A.
  • Evans, S. R.
  • Jeschke, H. O.
  • Muthukumar, K.
  • Tomi , M.
  • Salvat-Pujol, F.
  • Valenti, R.
  • Kaisheva, M. V.
  • Zizak, I.
  • Chatterji, T.
subjects:
  • Geophysics Of Minerals And Rocks
  • Ab Initio
  • Anvil Cells
  • Arsenides
  • Arsenopyrite
  • Bonding
  • Cations
  • Crystal Chemistry
  • Crystal Structure
  • Density
  • Density Functional Theory
  • Dimers
  • Experimental Studies
  • Geophysics
  • Hauerite
  • High Pressure
  • Magnetic Minerals
  • Pressure
  • Pyrite
  • Sulfides
  • Volume
ispartof: Proceedings of the National Academy of Sciences, 04/08/2014, Vol.111(14), pp.5106-5110
description: Dramatic volume collapses under pressure are fundamental to geochemistry and of increasing importance to fields as diverse as hydrogen storage and high-temperature superconductivity. In transition metal materials, collapses are usually driven by so-called spin-state transitions, the interplay between the single-ion crystal field and the size of the magnetic moment. Here we show that the classical S=5/2 mineral hauerite (MnS (sub 2) ) undergoes an unprecedented (Delta V approximately 22%) collapse driven by a conceptually different magnetic mechanism. Using synchrotron X-ray diffraction we show that cold compression induces the formation of a disordered intermediate. However, using an evolutionary algorithm we predict a new structure with edge-sharing chains. This is confirmed as the thermodynamic ground state using in situ laser heating. We show that magnetism is globally absent in the new phase, as low-spin quantum S=1/2 moments are quenched by dimerization. Our results show how the emergence of metal-metal bonding can stabilize giant spin-lattice coupling in Earth's minerals.
language: eng
source:
identifier: ISSN: 0027-8424 ; E-ISSN: 1091-6490 ; DOI: http://dx.doi.org/10.1073/pnas.1318543111
fulltext: fulltext
issn:
  • 00278424
  • 0027-8424
  • 10916490
  • 1091-6490
url: Link


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titleGiant pressure-induced volume collapse in the pyrite mineral MnS2
creatorKimber, S. A. J. ; Salamat, A. ; Evans, S. R. ; Jeschke, H. O. ; Muthukumar, K. ; Tomi , M. ; Salvat-Pujol, F. ; Valenti, R. ; Kaisheva, M. V. ; Zizak, I. ; Chatterji, T.
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subjectGeophysics Of Minerals And Rocks ; Ab Initio ; Anvil Cells ; Arsenides ; Arsenopyrite ; Bonding ; Cations ; Crystal Chemistry ; Crystal Structure ; Density ; Density Functional Theory ; Dimers ; Experimental Studies ; Geophysics ; Hauerite ; High Pressure ; Magnetic Minerals ; Pressure ; Pyrite ; Sulfides ; Volume;
descriptionDramatic volume collapses under pressure are fundamental to geochemistry and of increasing importance to fields as diverse as hydrogen storage and high-temperature superconductivity. In transition metal materials, collapses are usually driven by so-called spin-state transitions, the interplay between the single-ion crystal field and the size of the magnetic moment. Here we show that the classical S=5/2 mineral hauerite (MnS (sub 2) ) undergoes an unprecedented (Delta V approximately 22%) collapse driven by a conceptually different magnetic mechanism. Using synchrotron X-ray diffraction we show that cold compression induces the formation of a disordered intermediate. However, using an evolutionary algorithm we predict a new structure with edge-sharing chains. This is confirmed as the thermodynamic ground state using in situ laser heating. We show that magnetism is globally absent in the new phase, as low-spin quantum S=1/2 moments are quenched by dimerization. Our results show how the emergence of metal-metal bonding can stabilize giant spin-lattice coupling in Earth's minerals.
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date2014-04-08